CID 4961969

2,4-bis(propan-2-yl)benzoic acid

Structural Information

Molecular Formula
C13H18O2
SMILES
CC(C)C1=CC(=C(C=C1)C(=O)O)C(C)C
InChI
InChI=1S/C13H18O2/c1-8(2)10-5-6-11(13(14)15)12(7-10)9(3)4/h5-9H,1-4H3,(H,14,15)
InChIKey
JMDVEMBKUWIWHK-UHFFFAOYSA-N
Compound name
2,4-di(propan-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

206.13068 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.13796 146.6
[M+Na]+ 229.11990 153.3
[M-H]- 205.12340 149.1
[M+NH4]+ 224.16450 165.2
[M+K]+ 245.09384 151.5
[M+H-H2O]+ 189.12794 141.2
[M+HCOO]- 251.12888 166.0
[M+CH3COO]- 265.14453 188.9
[M+Na-2H]- 227.10535 147.2
[M]+ 206.13013 147.2
[M]- 206.13123 147.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe